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MLatom 2: An Integrative Platform for Atomistic Machine Learning.

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第一作者： Pavlo O,Dral

第一单位： State Key Laboratory of Physical Chemistry of Solid Surfaces, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen, 361005, China. dral@xmu.edu.cn.;Department of Chemistry, and College of Chemistry and Chemical Engineering, Xiamen University, Xiamen, 361005, China. dral@xmu.edu.cn.

作者： Pavlo O,Dral ^[1] ; Fuchun,Ge ^[2] ; Bao-Xin,Xue ^[3] ; Yi-Fan,Hou ^[3] ; Max,Pinheiro ^[4] ; Jianxing,Huang ^[3] ; Mario,Barbatti ^[4]

作者单位： State Key Laboratory of Physical Chemistry of Solid Surfaces, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen, 361005, China. dral@xmu.edu.cn.;Department of Chemistry, and College of Chemistry and Chemical Engineering, Xiamen University, Xiamen, 361005, China. dral@xmu.edu.cn. ^[1] Department of Chemistry, and College of Chemistry and Chemical Engineering, Xiamen University, Xiamen, 361005, China. ^[2] State Key Laboratory of Physical Chemistry of Solid Surfaces, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen, 361005, China.;Department of Chemistry, and College of Chemistry and Chemical Engineering, Xiamen University, Xiamen, 361005, China. ^[3] Aix Marseille University, CNRS, ICR, Marseille, France. ^[4]

关键词 Gaussian process regression Kernel ridge regression Machine learning Neural networks Quantum chemistry

医学主题词计算机模拟(Computer Simulation);烃类, 环(Hydrocarbons, Cyclic);分子结构(Molecular Structure);软件(Software)

DOI 10.1007/s41061-021-00339-5

PMID 34101036

发布时间 2024-04-02

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